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2021•Macromolecular SymposiaRequires access

Molecular structure and HOMO/LUMO analysis of 1,1'‐Spirobi[3H‐2,1‐benzoxaselenolene] by quantum chemical investigation

Mridula Guin, V. K. VERMA, Riya Singh, Ram Chandra Singh

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Abstract

Abstract This work involves the investigation of equilibrium geometry, electronic energy, the HOMO/LUMO band gap, and Mulliken population analysis of 1,1'‐Spirobi[3H‐2,1‐benzoxaselenolene] using density functional approach. A total of 10 functionals are tested for better prediction of the molecular structure of the title compound. The functional GGA‐BLYP with the DNP basis set is found to be the best to correctly predict the experimental structure. The HOMO‐LUMO electronic gap is found to be 3.849 eV.

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What this paper is about

Abstract This work involves the investigation of equilibrium geometry, electronic energy, the HOMO/LUMO band gap, and Mulliken population analysis of 1,1'‐Spirobi[3H‐2,1‐benzoxaselenolene] using density functional approach. A total of 10 functionals are tested for better prediction of the molecular structure of the title compound. The functional GGA‐BLYP with the DNP basis set is found to be the best to correctly predict the experimental structure. The HOMO‐LUMO electronic gap is found to be 3.849 eV.

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Available abstract

Abstract This work involves the investigation of equilibrium geometry, electronic energy, the HOMO/LUMO band gap, and Mulliken population analysis of 1,1'‐Spirobi[3H‐2,1‐benzoxaselenolene] using density functional approach. A total of 10 functionals are tested for better prediction of the molecular structure of the title compound. The functional GGA‐BLYP with the DNP basis set is found to be the best to correctly predict the experimental structure. The HOMO‐LUMO electronic gap is found to be 3.849 eV.

Key concepts: HOMO/LUMO, Mulliken population analysis, Band gap, Density functional theory, Basis set, Electronic structure, Computational chemistry, Materials science

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